ID: ALA4542836

Max Phase: Preclinical

Molecular Formula: C21H25NO5

Molecular Weight: 371.43

Molecule Type: Unknown

Representations

Canonical SMILES:  CCCCN(C)C(=O)COc1cc2ccc(=O)oc2c2c1OC(C)(C)C=C2

Standard InChI:  InChI=1S/C21H25NO5/c1-5-6-11-22(4)17(23)13-25-16-12-14-7-8-18(24)26-19(14)15-9-10-21(2,3)27-20(15)16/h7-10,12H,5-6,11,13H2,1-4H3

Standard InChI Key:  SAABAAFJFBUOJZ-UHFFFAOYSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 371.43

Molecular Weight (Monoisotopic): 371.1733

AlogP: 3.61

#Rotatable Bonds: 6

Polar Surface Area: 68.98

Molecular Species: NEUTRAL

HBA: 5

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa:

CX LogP: 2.97

CX LogD: 2.97

Aromatic Rings: 2

Heavy Atoms: 27

QED Weighted: 0.73

Np Likeness Score: 0.81

References

1. Singh S, Agarwal K, Iqbal H, Yadav P, Yadav D, Chanda D, Tandon S, Khan F, Gupta AK, Gupta A..  (2020)  Synthesis and evaluation of substituted 8,8-dimethyl-8H-pyrano[2,3-f]chromen-2-one derivatives as vasorelaxing agents.,  30  (1): [PMID:31711783] [10.1016/j.bmcl.2019.126759]

Source

Source(1):

• Scientific Literature